methyl 2-[(2-fluorophenyl)diazenyl]-3-hydroxybut-2-enoate

C11H11FN2O3 — CID 171145460

IUPACmethyl 2-[(2-fluorophenyl)diazenyl]-3-hydroxybut-2-enoate
SMILESCOC(=O)C(/N=N/c1ccccc1F)=C(C)O
InChIInChI=1S/C11H11FN2O3/c1-7(15)10(11(16)17-2)14-13-9-6-4-3-5-8(9)12/h3-6,15H,1-2H3/b10-7?,14-13+
InChIKeyZKLFWOBYKBIJCX-UIWCVQSUSA-N
MW238.22 g/mol
LogP2.87
Rot. Bonds3

About methyl 2-[(2-fluorophenyl)diazenyl]-3-hydroxybut-2-enoate

methyl 2-[(2-fluorophenyl)diazenyl]-3-hydroxybut-2-enoate (PubChem CID 171145460) has the molecular formula C11H11FN2O3 and a molecular weight of 238.22 g/mol. Its IUPAC name is methyl 2-[(2-fluorophenyl)diazenyl]-3-hydroxybut-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(2-fluorophenyl)diazenyl]-3-hydroxybut-2-enoate
PubChem CID171145460
Molecular FormulaC11H11FN2O3
Molecular Weight238.22 g/mol
Exact Mass238.08
IUPAC Namemethyl 2-[(2-fluorophenyl)diazenyl]-3-hydroxybut-2-enoate
SMILESCOC(=O)C(/N=N/c1ccccc1F)=C(C)O
InChIInChI=1S/C11H11FN2O3/c1-7(15)10(11(16)17-2)14-13-9-6-4-3-5-8(9)12/h3-6,15H,1-2H3/b10-7?,14-13+
InChIKeyZKLFWOBYKBIJCX-UIWCVQSUSA-N
XLogP2.87
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.22
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[(Z)-3-hydroxy-1-methoxy-1-oxobut-2-en-2-yl]diazenyl]benzoate
CID 135515620
methyl (E)-2-[(2,4-dimethylphenyl)diazenyl]-3-hydroxybut-2-enoate
CID 135485999
ethyl (E)-2-[(2-chlorophenyl)diazenyl]-3-hydroxybut-2-enoate
CID 135543149
dimethyl (Z)-3-hydroxy-2-[[2-(trifluoromethyl)phenyl]diazenyl]pent-2-enedioate
CID 135478111
(Z)-3-[(2,6-difluorophenyl)diazenyl]-4-hydroxypent-3-en-2-one
CID 135411653
dimethyl (E)-3-hydroxy-2-[(2-methoxyphenyl)diazenyl]pent-2-enedioate
CID 135740174
(Z)-4-hydroxy-3-[(2-methylsulfanylphenyl)diazenyl]pent-3-en-2-one
CID 137079358
methyl (Z)-3-hydroxy-2-phenyldiazenylpent-2-enoate
CID 135448457
methyl (E)-3-hydroxy-2-[[2-[[(E)-3-hydroxy-2-methoxycarbonylbut-2-enylidene]amino]phenyl]iminomethyl]but-2-enoate
CID 177470894
ethyl (Z)-2-[[2-[2-[2-[2-[[(E)-1-ethoxy-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]phenoxy]ethoxy]ethoxy]phenyl]diazenyl]-3-hydroxybut-2-enoate
CID 135480246
ethyl 2-[(3-bromo-2-methoxyphenyl)diazenyl]-3-hydroxybut-2-enoate
CID 137190213
dimethyl (E)-2-[(2-fluoro-6-methylphenyl)diazenyl]-3-hydroxypent-2-enedioate
CID 167062270

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-fluorophenyl)diazenyl]-3-hydroxybut-2-enoate?
The IUPAC name of methyl 2-[(2-fluorophenyl)diazenyl]-3-hydroxybut-2-enoate (CID 171145460) is methyl 2-[(2-fluorophenyl)diazenyl]-3-hydroxybut-2-enoate.
What is the SMILES notation for methyl 2-[(2-fluorophenyl)diazenyl]-3-hydroxybut-2-enoate?
The canonical SMILES for methyl 2-[(2-fluorophenyl)diazenyl]-3-hydroxybut-2-enoate is COC(=O)C(/N=N/c1ccccc1F)=C(C)O.
What is the InChIKey of methyl 2-[(2-fluorophenyl)diazenyl]-3-hydroxybut-2-enoate?
The InChIKey is ZKLFWOBYKBIJCX-UIWCVQSUSA-N. The full InChI is InChI=1S/C11H11FN2O3/c1-7(15)10(11(16)17-2)14-13-9-6-4-3-5-8(9)12/h3-6,15H,1-2H3/b10-7?,14-13+.
What are the key properties of methyl 2-[(2-fluorophenyl)diazenyl]-3-hydroxybut-2-enoate?
methyl 2-[(2-fluorophenyl)diazenyl]-3-hydroxybut-2-enoate has a molecular weight of 238.22 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-fluorophenyl)diazenyl]-3-hydroxybut-2-enoate is sourced from PubChem (CID 171145460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).